HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.925 | 10.357 | 18.079 | 75.53 | 88.85 | 77.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.791 | 10.251 | 17.669 | 75.11 | 89.98 | 77.84 | -894.591 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.548 | 10.146 | 17.776 | 74.01 | 88.46 | 78.82 | -87514.148 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 7.922 | 10.358 | 18.093 | 75.47 | 88.84 | 77.58 | -891.869 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.921 | 10.557 | 16.764 | 98.07 | 101.52 | 102.45 | -894.455 eV | 7.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.681 | 10.382 | 16.726 | 99.67 | 99.16 | 101.61 | -87513.697 kJ/mol | 7.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.998 | 10.724 | 16.723 | 98.37 | 100.47 | 103.02 | -891.377 eV | 7.54% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.